[10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate

C20H22FNO2 — CID 143335863

IUPAC[10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate
SMILESCC(=O)OC1c2cc(F)ccc2Cc2ccccc2C1CCCN
InChIInChI=1S/C20H22FNO2/c1-13(23)24-20-18(7-4-10-22)17-6-3-2-5-14(17)11-15-8-9-16(21)12-19(15)20/h2-3,5-6,8-9,12,18,20H,4,7,10-11,22H2,1H3
InChIKeySPBFKRQBWLNZRL-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.86
Rot. Bonds4

About [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate

[10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate (PubChem CID 143335863) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate.

Molecular Properties

Compound Name[10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate
PubChem CID143335863
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name[10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate
SMILESCC(=O)OC1c2cc(F)ccc2Cc2ccccc2C1CCCN
InChIInChI=1S/C20H22FNO2/c1-13(23)24-20-18(7-4-10-22)17-6-3-2-5-14(17)11-15-8-9-16(21)12-19(15)20/h2-3,5-6,8-9,12,18,20H,4,7,10-11,22H2,1H3
InChIKeySPBFKRQBWLNZRL-UHFFFAOYSA-N
XLogP3.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethylmethanamine;2-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanamine
CID 143335823
1-(13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-ol
CID 23597668
(2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol
CID 160679533
sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate
CID 143368926
9,10-dihydroanthracen-9-yl 2-methylbutanoate
CID 58031105
2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde
CID 140531747
(2R,5S,7R)-18-fluoro-5-methyl-3-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 59636100
1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
CID 11580699
1-[(2S,4S,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
CID 11558937
2-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate
CID 143151836
[(2S,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 10125435
[(2S,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 101166384

Frequently Asked Questions

What is the IUPAC name of [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate?
The IUPAC name of [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate (CID 143335863) is [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate.
What is the SMILES notation for [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate?
The canonical SMILES for [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate is CC(=O)OC1c2cc(F)ccc2Cc2ccccc2C1CCCN.
What is the InChIKey of [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate?
The InChIKey is SPBFKRQBWLNZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-13(23)24-20-18(7-4-10-22)17-6-3-2-5-14(17)11-15-8-9-16(21)12-19(15)20/h2-3,5-6,8-9,12,18,20H,4,7,10-11,22H2,1H3.
What are the key properties of [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate?
[10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate has a molecular weight of 327.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate is sourced from PubChem (CID 143335863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).